2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C19H23NO3S2 — CID 7106193

IUPAC2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1
InChIInChI=1S/C19H23NO3S2/c1-3-24-10-8-23-19(22)16-12(2)20-14-5-4-6-15(21)18(14)17(16)13-7-9-25-11-13/h7,9,11,16-17H,3-6,8,10H2,1-2H3/t16?,17-/m1/s1
InChIKeyAPZRYTUNEJNPNU-ZYMOGRSISA-N
MW377.53 g/mol
LogP4.23
Rot. Bonds6

About 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7106193) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7106193
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1
InChIInChI=1S/C19H23NO3S2/c1-3-24-10-8-23-19(22)16-12(2)20-14-5-4-6-15(21)18(14)17(16)13-7-9-25-11-13/h7,9,11,16-17H,3-6,8,10H2,1-2H3/t16?,17-/m1/s1
InChIKeyAPZRYTUNEJNPNU-ZYMOGRSISA-N
XLogP4.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-ethylsulfanylethyl (4R)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7388250
methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6926014
2-ethylsulfanylethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7272494
2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7090254
propyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7066119
propyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089129
2-ethoxyethyl (4R)-4-(4-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230293
propyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089417
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370
propyl (4R)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089262
2-ethylsulfanylethyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7168309
2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7113836

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7106193) is 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCSCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1.
What is the InChIKey of 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is APZRYTUNEJNPNU-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-3-24-10-8-23-19(22)16-12(2)20-14-5-4-6-15(21)18(14)17(16)13-7-9-25-11-13/h7,9,11,16-17H,3-6,8,10H2,1-2H3/t16?,17-/m1/s1.
What are the key properties of 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7106193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).